MMsINC Database Search


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MMsINC code: MMs03296399

Type: Ionized
Formula: C₁₁H₁₅N₂O+

SMILES:

O=C(C1CC[NH2+]CC1)c1cccnc1

InChI:

InChI=1/C11H14N2O/c14-11(9-3-6-12-7-4-9)10-2-1-5-13-8-10/h1-2,5,8-9,12H,3-4,6-7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0068 kcal/mol

Physical Properties
Molecular Weight: 191.254 g/mol	logS: -0.48306	SlogP: 0.2377	Reactive groups: 0

Topological Properties
Globularity: 0.086455	Sterimol/B1: 3.12816	Sterimol/B2: 3.32448	Sterimol/B3: 3.46477
Sterimol/B4: 3.85275	Sterimol/L: 12.5238

Surface and Volume Properties
Accessible surface: 395.185	Positive charged surface: 311.166	Negative charged surface: 84.0195	Volume: 196.875
Hydrophobic surface: 294.043	Hydrophilic surface: 101.142

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03296398
PUBCHEM-ZINC05522272